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Sr3Hg2

Alexandria ALEX

Alex-ID: agm005508318 · 空间群: Fdd2 (#43)

基础信息

化学式
Sr3Hg2
Alex-ID
agm005508318
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
388.73
ų
晶胞参数 a
10.7816
Å
晶胞参数 b
7.2661
Å
晶胞参数 c
9.3853
Å
α 角
79.59
°
β 角
41.52
°
γ 角
58.89
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Hg2
Sr
6.00 · 60.0%
Hg
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-0.3374
eV/atom
校正后总能量
-14.9543
eV
原始总能量
-14.9543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0273
eV
费米能级态密度
9.0765
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_926_spg43

分解产物

Sr4Hg3 Sr

计算时间

2023-03-20 13:40:16.061167

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508318).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005508318
data_agm005508318
_cell_length_a     10.78158
_cell_length_b     7.26607
_cell_length_c     9.38530
_cell_angle_alpha  79.59298
_cell_angle_beta   41.51737
_cell_angle_gamma  58.88965
_cell_volume       388.73253
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.78482 0.55056 0.29840 1.00000
  Sr2 Sr 0.36621 0.29840 0.55056 1.00000
  Sr3 Sr 0.69944 0.46518 0.88379 1.00000
  Sr4 Sr 0.95160 0.88379 0.46518 1.00000
  Sr5 Sr 0.06447 0.93553 0.93553 1.00000
  Sr6 Sr 0.31447 0.18553 0.18553 1.00000
  Hg1 Hg 0.32628 0.79169 0.42382 1.00000
  Hg2 Hg 0.45821 0.42382 0.79169 1.00000
  Hg3 Hg 0.45831 0.92372 0.79179 1.00000
  Hg4 Hg 0.82618 0.79179 0.92372 1.00000
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